Information card for entry 7228318

Structure parameters

• Formula: C9 H9 Cl N4 O5
• Calculated formula: C9 H9 Cl N4 O5
• SMILES: Oc1ccc(/C=N/n2cn[nH+]c2)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Selective separation of aqueous sulfate anions via crystallization of sulfate-water clusters
• Authors of publication: Luo, Yang-Hui; Wang, Jin-Wen; Li, Yao-Jia; Chen, Chen; An, Pei-Jing; Wang, Senlin; You, Chao-Qun; Sun, Baiwang
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.187 ± 0.0014 Å
• b: 16.366 ± 0.003 Å
• c: 10.661 ± 0.002 Å
• α: 90°
• β: 95.43 ± 0.03°
• γ: 90°
• Cell volume: 1248.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.215
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No